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18 results for density functional theory.

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Keyword    density functional theory

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Theoretical Investigation of Two Antiabetics Drugs as Corrosion Inhibitors of Aluminium in 1.0 M HCl: Combining DFT and QSPR Calculations
by Mougo André Tigori, Amadou Kouyaté, Assouma Dagri Cyrille, Victorien Kouakou and Paulin Marius Niamien
American Journal of Materials Science and Engineering. 2020, 8(1), 6-16. DOI: 10.12691/ajmse-8-1-2
Pub. Date: June 22, 2020Views: 6350Downloads: 7755
tolbutamide gliclazide density functional theory quantitative structure property relationship
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Lipophilicity and QSAR Study of a Series of Makaluvamines by the Method of the Density Functional Theory: B3LYP/6-311++G(d,p)
by Sékou DIOMANDÉ and Soleymane KONÉ
Journal of Materials Physics and Chemistry. 2019, 7(1), 20-28. DOI: 10.12691/jmpc-7-1-3
Pub. Date: November 12, 2019Views: 17522Downloads: 18198
lipophilicity Makaluvamines QSAR molecular descriptors and anticancer activity
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Botulinum Toxin Time-Resolved Absorption and Resonance FT-IR and Raman Biospectroscopy and Density Functional Theory (DFT) Investigation of Vibronic-Mode Coupling Structure in Vibrational Spectra Analysis
by Alireza Heidari, Jennifer Esposito and Angela Caissutti
Journal of Mechanical Design and Vibration. 2019, 7(1), 1-15. DOI: 10.12691/jmdv-7-1-1
Pub. Date: June 23, 2019Views: 11511Downloads: 11032
Vibronic Structure Vibrational Spectra Analysis Density Functional Theory (DFT) Botulinum Toxin Non–Focal Functions of Becke Correlation Functions of Lee–Yang–Parr Time–Resolved Absorption and Resonance FT–IR and Raman Biospectroscopy
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Gravimetric and Quantum Chemical Approach of Nifuroxazid as Inhibitor of Aluminium Corrosion In 2.0 M HCl
by Cissé M’bouillé, Mougo André Tigori, Assoman Kouakou Alain, Amadou Kouyaté and Paulin Marius Niamien
Journal of Materials Physics and Chemistry. 2024, 12(1), 1-10. DOI: 10.12691/jmpc-12-1-1
Pub. Date: March 02, 2024Views: 1899Downloads: 2197
nifuroxazid corrosion aluminium mass loss technique density functional theory
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Inhibition Effect of Tenoxicam on Copper Corrosion in HNO3: Experimental Study and DFT
by Ehouman Ahissan Donatien, Bamba Amara, Toure Hadja, Adou Eric, Kouakou Adjoumani Rodrigue, Mariko Kalifa, Dja Ahemou, Niamien Paulin and Yao Benjamin
American Journal of Materials Science and Engineering. 2023, 11(1), 7-15. DOI: 10.12691/ajmse-11-1-2
Pub. Date: March 07, 2023Views: 3630Downloads: 3986
Tenoxicam corrosion inhibition copper density functional theory (DFT) mass loss technique
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Theoretical Study of Reactivity and Stability of a Thiazine Derivative Series by the Density Functional Theory (DFT) Method
by Tuo Nanou Tiéba, Kouman Koffi Charles, Dembélé Georges Stéphane, Konaté Bibata, Soro Doh, Kodjo Charles Guillaume and Ziao Nahossé
Journal of Materials Physics and Chemistry. 2023, 11(1), 1-7. DOI: 10.12691/jmpc-11-1-1
Pub. Date: January 16, 2023Views: 3296Downloads: 3518
Thiazine DFT MEP reactivity stability
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Development of a Predictive Model of the Antidiabetic Activity of a Thiadiazole Molecule Series by Density Functional Theory Method
by Chiépi Nadège Dominique Dou, Mamadou Guy-Richard Koné, Georges Stéphane Dembélé, Doh Soro, Fandia Konaté and Nahossé Ziao
Journal of Materials Physics and Chemistry. 2022, 10(2), 49-58. DOI: 10.12691/jmpc-10-2-3
Pub. Date: October 16, 2022Views: 3708Downloads: 4002
QSAR RLM. RLNM Antidiabetic activity 134-thiadiazole derivatives
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The Substantive Characteristics of Layered PbX (X=S, Se, and Te) Compounds: An ab-inito Investigations
by Humaira Takia, Md. Afjalur Rahman, Rahman Moshiur, M.M. Rahaman and Khokon Hossen
International Journal of Physics. 2022, 10(2), 102-110. DOI: 10.12691/ijp-10-2-3
Pub. Date: April 08, 2022Views: 3756Downloads: 6850
Pb-based compounds first principle study density functional theory generalized gradient approximation pseudo-potential geometry optimization
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Qualitative and Quantitative Analyses of Synthesized Short-Chain Fatty Acid Phenyl Esters Using Fourier-Transform Infrared Spectroscopy
by Ronald P. D’Amelia, Masashi W. Kimura and Marie-Claire Villon
World Journal of Organic Chemistry. 2021, 9(1), 6-17. DOI: 10.12691/wjoc-9-1-2
Pub. Date: July 08, 2021Views: 9059Downloads: 12994
ab initio computational chemistry density functional theory esterification Fourier-transform infrared spectroscopy hands-on learning phenyl esters phenyl ester mixtures quantitative analysis synthetic organic chemistry undergraduate laboratory experimente
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Numerical Study of Density Functional Theory of Multi-electronic Atoms: Case of Carbon and Helium
by Yande DIOUF, Kharouna TALLA, Saïdou DIALLO and Louis GOMIS
American Journal of Nanomaterials. 2021, 9(1), 12-22. DOI: 10.12691/ajn-9-1-2
Pub. Date: April 12, 2021Views: 6191Downloads: 7872
Schrodinger equation DFT implicit method finite-difference approach MATLAB
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